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27 results on '"Goddard, Mary-Lorène"'

1. Physico-chemical properties of hydrochars produced from raw olive pomace using olive mill wastewater as moisture source

Author

Azzaz, Ahmed Amine, Jeguirim, Mejdi, Marks, Evan A. N., Rad, Carlos, Jellali, Salah, Goddard, Mary-Lorène, and Ghimbeu, Camelia Matei

Subjects
Raw olive pomace, Olive mill wastewater, Hydrothermal carbonization, High heating value, Solid characterization, Liquid characterization, Biochemistry, QD415-436, Physical and theoretical chemistry, QD450-801, Mathematics, QA1-939
Abstract

In this study, we assessed the transformation of raw olive pomace into carbon-rich material using olive mill wastewater (OMWW) as the liquid medium for the hydrothermal carbonization (HTC) process. The findings were compared accordingly with the use of distilled water (DW), which is the conventional practice. The use of OMWW as a liquid matrix enhanced the hydrochar yield, but volatile matter, fixed carbon content, and O/C and H/C ratios followed a decreasing trend. Furthermore, for an HTC temperature of 220 °C, the use of OMWW considerably increased the high heating value of the hydrochars from approximately 24.2 MJ/kg to 31.6 MJ/kg. According to the van Krevelen diagram of feedstock and derived hydrochars, dehydration was the predominant carbonization reaction for both liquid sources. Morphological characterization of both sets of hydrochars indicated the generation of specific carbon nuclei when using DW while OMWW led to the creation of hydrochar with a less homogeneous surface. Structural analysis revealed the heterogeneous aspect of the hydrochar surface with an abundance of crystallized metal-based inorganic salts.

Published
2021
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3. First Description of Non-Enzymatic Radical-Generating Mechanisms Adopted by Fomitiporia mediterranea: An Unexplored Pathway of the White Rot Agent of the Esca Complex of Diseases

Author

Moretti, Samuele, primary, Goddard, Mary-Lorène, additional, Puca, Alessandro, additional, Lalevée, Jacques, additional, Di Marco, Stefano, additional, Mugnai, Laura, additional, Gelhaye, Eric, additional, Goodell, Barry, additional, Bertsch, Christophe, additional, and Farine, Sibylle, additional

Published
2023
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4. Arbuscular Mycorrhizal Symbiosis Triggers Major Changes in Primary Metabolism Together With Modification of Defense Responses and Signaling in Both Roots and Leaves of Vitis vinifera

Author

Goddard, Mary-lorène, Belval, Lorène, Martin, Isabelle, Roth, Lucie, Laloue, Hélène, Deglene-benbrahim, Laurence, Valat, Laure, Bertsch, Christophe, Chong, Julie, Laboratoire d'innovation moléculaire et applications (LIMA), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Vigne Biotechnologie et Environnement (LVBE), and Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))

Subjects
[STAT.AP]Statistics [stat]/Applications [stat.AP], [CHIM.ANAL]Chemical Sciences/Analytical chemistry, [SDV.BBM.GTP]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Genomics [q-bio.GN], fungi, [SDV.BV]Life Sciences [q-bio]/Vegetal Biology, [SDV.EE.IEO]Life Sciences [q-bio]/Ecology, environment/Symbiosis
Abstract

Grapevine (Vitis vinifera L.) is one of the most important crops worldwide but is subjected to multiple biotic and abiotic stresses, especially related to climate change. In this context, the grapevine culture could take advantage of symbiosis through association with arbuscular mycorrhizal fungi (AMF), which are able to establish symbiosis with most terrestrial plants. Indeed, it is well established that mycorrhization improves grapevine nutrition and resistance to stresses, especially water stress and resistance to root pathogens. Thus, it appears essential to understand the effect of mycorrhization on grapevine metabolism and defense responses. In this study, we combined a non-targeted metabolomic approach and a targeted transcriptomic study to analyze changes induced in both the roots and leaves of V. vinifera cv. Gewurztraminer by colonization with Rhizophagus irregularis (Ri). We showed that colonization of grapevine with AMF triggers major reprogramming of primary metabolism in the roots, especially sugar and fatty acid metabolism. On the other hand, mycorrhizal roots had decreased contents of most sugars and sugar acids. A significant increase in several fatty acids (C16:1, linoleic and linolenic acids and the C20 arachidonic and eicosapentaenoic acids) was also detected. However, a downregulation of the JA biosynthesis pathway was evidenced. We also found strong induction of the expression of PR proteins from the proteinase inhibitor (PR6) and subtilase (PR7) families in roots, suggesting that these proteins are involved in the mycorrhiza development but could also confer higher resistance to root pathogens. Metabolic changes induced by mycorrhization were less marked in leaves but involved higher levels of linoleic and linolenic acids and decreased sucrose, quinic, and shikimic acid contents. In addition, Ri colonization resulted in enhanced JA and SA levels in leaves. Overall, this study provides a detailed picture of metabolic changes induced by AMF colonization in a woody, economically important species. Moreover, stimulation of fatty acid biosynthesis and PR protein expression in roots and enhanced defense hormone contents in leaves establish first insight in favor of better resistance of grapevine to various pathogens provided by AMF colonization.

Published
2021

9. Olive mill wastewater: From a pollutant to green fuels, agricultural water source and bio-fertilizer. Biofuel production

Author

Berrich, Emna, Jeguirim, Mejdi, Goddard, Mary-Lorène, Tamosiunas, Andrius, Berrich-Betouche, Emna, Azzaz, Ahmed Amine, Praspaliauskas, Marius, Jellali, Salah, Département Systèmes Energétiques et Environnement (IMT Atlantique - DSEE), IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Valorisation Energie-matière des Résidus et Traitement des Emissions (GEPEA-VERTE), Laboratoire de génie des procédés - environnement - agroalimentaire (GEPEA), Ecole Nationale Vétérinaire, Agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS)-Université Bretagne Loire (UBL)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Ecole Nationale Vétérinaire, Agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS)-Université Bretagne Loire (UBL)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS), Institut de Science des Matériaux de Mulhouse (IS2M), Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Matériaux et nanosciences d'Alsace, Centre National de la Recherche Scientifique (CNRS)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université de Strasbourg (UNISTRA)-Réseau nanophotonique et optique, Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Université de Strasbourg (UNISTRA), Laboratoire Vigne Biotechnologie et Environnement (LVBE), Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA)), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Centre National de la Recherche Scientifique (CNRS), Centre de Recherche et Technologies des Eaux (CERTE), Agence Nationale de la Recherche, FERTICHAR project, HAO-DEMETER, MHESRT, ARIMNet2, 618127, European Union’s Seventh Framework Programme for research, technological development and demonstration, Institut Universitaire de Technologie - Nantes (IUT Nantes), Université de Nantes (UN)-Université de Nantes (UN)-Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Institut Universitaire de Technologie Saint-Nazaire (IUT Saint-Nazaire), Université de Nantes (UN)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Ecole Nationale Vétérinaire, Agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS)-Centre National de la Recherche Scientifique (CNRS)-Université Bretagne Loire (UBL)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-Institut Universitaire de Technologie - La Roche-sur-Yon (IUT La Roche-sur-Yon), Université de Nantes (UN)-Institut Universitaire de Technologie - Nantes (IUT Nantes), Université de Nantes (UN), Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et nanosciences d'Alsace (FMNGE), Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-Centre National de la Recherche Scientifique (CNRS)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Université de Nantes (UN)-Institut Universitaire de Technologie - Nantes (IUT Nantes), Université de Nantes (UN)-Institut Universitaire de Technologie Saint-Nazaire (IUT Saint-Nazaire), Université de Nantes (UN)-Institut Universitaire de Technologie - La Roche-sur-Yon (IUT La Roche-sur-Yon), Université de Nantes (UN)-Ecole Nationale Vétérinaire, Agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS)-Université Bretagne Loire (UBL)-Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Ecole Nationale Vétérinaire, Agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS)-Université Bretagne Loire (UBL), Centre National de la Recherche Scientifique (CNRS)-Matériaux et nanosciences d'Alsace (FMNGE), and Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique

Subjects
Pollutant, 060102 archaeology, Renewable Energy, Sustainability and the Environment, 020209 energy, Pomace, 06 humanities and the arts, 02 engineering and technology, Pulp and paper industry, 7. Clean energy, Environmentally friendly, 6. Clean water, 12. Responsible consumption, [CHIM.GENI]Chemical Sciences/Chemical engineering, Wastewater, 13. Climate action, Biofuel, 0202 electrical engineering, electronic engineering, information engineering, Flash point, Farm water, Environmental science, 0601 history and archaeology, [SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering, Pyrolysis, ComputingMilieux_MISCELLANEOUS
Abstract

Olive mill wastewater (OMWW) management is recognized as the major defy that olive oil industry is facing. Recently, we have established an eco-friendly strategy for the OMWW conversion into irrigation water sources, green biofuels and biofertilizers. This work is a part of a series of papers detailing the different steps established in this environmental friendly strategy for OMWW management. It deals with the bio-oil production and characterization during the pyrolysis of OMWW impregnated on olive pomace (OP) in a pyrolyzer pilot. Results show a bio-oil production yield of 36 wt% during the pyrolysis test. This yield could be attributed to the recovery of organic compounds from OMWW through OP impregnation and their conversion to bio-oil. The bio-oil properties show that viscosity and flash point values could reach the European standards. However, the lower heating values (26 MJ/kg) and the acidic character limit its direct use. These values are attributed to the higher water and oxygen contents. The GC/MS analysis confirms these properties showing the presence of phenolic molecules and long chain organic acids. Therefore, OMWW impregnation on OP and pyrolysis could be considered as a promising issue for bio-oil production. However, this bio-oil requires an upgrading step for a better valorization.

Published
2020

12. Functionalization of electrospun nanoweb using Ethiopian endemic plant

Author

Mersha, Yalewlet, Goddard, Mary-lorène, Khenoussi, Nabyl, Adolphe, Dominique, Raharivelomanana, Phila, Achenef, Desalegn Nigatu, Govidan, Nallankilli, Laboratoire d'innovation moléculaire et applications (LIMA), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Physique et Mécanique Textiles (LPMT), and Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))

Subjects
[SPI.MECA]Engineering Sciences [physics]/Mechanics [physics.med-ph]
Abstract

The aim of our work is to develop a functionalized patch for wound dressing application using natural and endemic plant extract from Ethiopia. Acokanthera schimperi (Apocynaceae) "Yemerz Enchet" is one an Ethiopian based plant in which its extract is used for treatment of chronic wounds by the traditional doctors.[1] Therefore, it has been selected to be used in this study. Different Hydroalcoholic extracts of medicinal plant have been tested and the more efficient one has been selected for the following studies. As it is well known, electrospun nanofibers patches are an ideal candidate which satisfies the properties of efficient wound healing applications such as mimicking extracellular matrix structure. Moreover, an efficient bacterial barrier, an appropriate water vapor transmission rate and provision of adequate gaseous exchange is also provided by such kind of patches.[2] The aim of this presentation is unrolled along the different steps that have been followed to functionalized the nano-filament patches with the selected plant "Yemerz Enchet". The challenge to incorporate "Yemerz Enchet" extract into the polymeric nanoweb is also discussed. The polymer that has been chosen, regarding the literature recommendation is the PCL. The production parameters have been selected and adapted from literature issues thank to different trials. Uniform and bead free nanofibrous mats loaded with 1,2 and 3% extract were produced. The fabricated nanofibrous is characterized using SEM and FTIR in order to characterize the modification that occurs during the electro-spun process. FTIR analysis indicates that the chemical nature of extract and polymer polymer are not affected by the electrospinning process. The biologic test, that is currently running, will characterize the anti-bacterial properties of the selected extracts and of the final products.

Published
2019

14. Sodium arsenite effect on Vitis vinifera L. Physiology

Author

Songy, Aurélie, primary, Vallet, Julie, additional, Gantet, Marie, additional, Boos, Anne, additional, Ronot, Pascale, additional, Tarnus, Céline, additional, Clément, Christophe, additional, Larignon, Philippe, additional, Goddard, Mary-Lorène, additional, and Fontaine, Florence, additional

Published
2019
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16. Grapevine Botryosphaeria dieback fungi have specific aggressiveness factor repertory involved in wood decay and stilbene metabolization

Author

Stempien, Elodie, Goddard, Mary-Lorène, Wilhelm, Kim, Tarnus, Céline, Bertsch, Christophe, Chong, Julie, Laboratoire Vigne Biotechnologie et Environnement (LVBE), and Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))

Subjects
lcsh:Medicine, Laccases, Mycology, Plant Science, Pathology and Laboratory Medicine, Biochemistry, Microbiology, Lignin, Ascomycota, Cellulase, Polysaccharides, Stilbenes, Medicine and Health Sciences, Vitis, lcsh:Science, Microbial Pathogens, Flowering Plants, [SDV.MP.MYC]Life Sciences [q-bio]/Microbiology and Parasitology/Mycology, Fungal Pathogens, Plant Anatomy, lcsh:R, Organisms, Fungi, Chemical Compounds, Fungal Diseases, Biology and Life Sciences, Eukaryota, Proteins, Plants, Wood, Enzymes, [SDV.BV.PEP]Life Sciences [q-bio]/Vegetal Biology/Phytopathology and phytopharmacy, Chemistry, Infectious Diseases, Peroxidases, Medical Microbiology, Physical Sciences, Enzymology, lcsh:Q, Grapevine, Pathogens, Research Article
Abstract

International audience; Grapevine trunk diseases: Eutypa dieback, esca and Botryosphaeria dieback, which incidence has increased recently, are associated with several symptoms finally leading to the plant death. In the absence of efficient treatments, these diseases are a major problem for the viticulture; however, the factors involved in disease progression are not still fully identified. In order to get a better understanding of Botryosphaeria dieback development in grapevine, we have investigated different factors involved in Botryosphaeriaceae fungi aggressiveness. We first evaluated the activity of the wood-degrading enzymes of different isolates of Neofusicoccum parvum and Diplodia seriata, two major fungi associated with Botryosphaeria dieback. We further examinated the ability of these fungi to metabolize major grapevine phytoalexins: resveratrol and δ-viniferin. Our results demonstrate that Botryosphaeriaceae were characterized by differential wood decay enzymatic activities and have the capacity to rapidly degrade stilbenes. N. parvum is able to degrade parietal poly-saccharides, whereas D. seriata has a better capacity to degrade lignin. Growth of both fungi exhibited a low sensitivity to resveratrol, whereas δ-viniferin has a fungistatic effect, especially on N. parvum Bourgogne S-116. We further show that Botryosphaeriaceae are able to metabolize rapidly resveratrol and δ-viniferin. The best stilbene metabolizing activity was measured for D. seriata. In conclusion, the different Botryosphaeriaceae isolates are characterized by a specific aggressiveness repertory. Wood and phenolic compound decay enzymatic activities could enable Botryosphaeriaceae to bypass chemical and physical barriers of the grapevine plant. The specific signature of Botryosphaeriaceae aggressiveness factors could explain the importance of fungi complexes in synergistic activity in order to fully colonize the host.

Published
2017

17. Arsenite experiments in the program CASDAR V1301 – Arsenic speciation in grapevines and impact on fungal population

Author

Goddard, Mary-Lorène, Boos, A., Larignon, P, FLORENCE, FONTAINE, Bertsche, C., Tarnus, C., Résistance Induite et Bioprotection des Plantes - EA 4707 (RIBP), Université de Reims Champagne-Ardenne (URCA)-SFR Condorcet, and Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[SDV]Life Sciences [q-bio], ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

18. L’efficacité de l’arsénite de sodium envers les maladies du bois de la vigne

Author

Goddard, Mary-Lorène, Larignon, P, C, Bertsch, Tarnus, C., FLORENCE, FONTAINE, Unité de Recherche Vigne et Vins de Champagne Stress et Environnement - EA 4707 (URVVC), Université de Reims Champagne-Ardenne (URCA)-SFR Condorcet, and Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[SDV]Life Sciences [q-bio], ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2015

26. Physico-chemical properties of hydrochars produced from raw olive pomace using olive mill wastewater as moisture source.

Author

Azzaz, Ahmed Amine, Jeguirim, Mejdi, Marks, Evan A. N., Rad, Carlos, Jellali, Salah, Goddard, Mary-Lorène, and Ghimbeu, Camelia Matei

Subjects
*HYDROTHERMAL carbonization, *OLIVE, *SEWAGE, *MOISTURE, *DISTILLED water
Abstract

In this study, we assessed the transformation of raw olive pomace into carbon-richmaterial using olive mill wastewater (OMWW) as the liquid medium for the hydrothermal carbonization (HTC) process. The findings were compared accordingly with the use of distilled water (DW), which is the conventional practice. The use ofOMWWas a liquidmatrix enhanced the hydrochar yield, but volatile matter, fixed carbon content, and O/C and H/C ratios followed a decreasing trend. Furthermore, for an HTC temperature of 220 °C, the use ofOMWWconsiderably increased the high heating value of the hydrochars from approximately 24.2 MJ/kg to 31.6 MJ/kg. According to the van Krevelen diagram of feedstock and derived hydrochars, dehydration was the predominant carbonization reaction for both liquid sources. Morphological characterization of both sets of hydrochars indicated the generation of specific carbon nuclei when using DW while OMWW led to the creation of hydrochar with a less homogeneous surface. Structural analysis revealed the heterogeneous aspect of the hydrochar surface with an abundance of crystallized metal-based inorganic salts. [ABSTRACT FROM AUTHOR]

Published
2020
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27. Receptor-based virtual ligand screening for the identification of novel CDC25 phosphatase inhibitors.

Author

Montes M, Braud E, Miteva MA, Goddard ML, Mondésert O, Kolb S, Brun MP, Ducommun B, Garbay C, and Villoutreix BO

Subjects
Binding Sites, Crystallography, X-Ray, Humans, Hydrogen Bonding, Hydrophobic and Hydrophilic Interactions, Ligands, Models, Biological, Models, Molecular, Reproducibility of Results, cdc25 Phosphatases chemistry, Drug Evaluation, Preclinical methods, cdc25 Phosphatases antagonists & inhibitors, cdc25 Phosphatases metabolism
Abstract

CDC25 phosphatases play critical roles in cell cycle regulation and are attractive targets for anticancer therapies. Several small non-peptide molecules are known to inhibit CDC25, but many of them appear to form a covalent bond with the enzyme or act through oxidation of the thiolate group of the catalytic cysteine. Structure-based virtual ligand screening computations were performed with FRED, Surflex, and LigandFit, a compound collection of over 310,000 druglike molecules and the crystal structure of CDC25B in order to identify novel classes of ligands. In vitro experiments carried out on a selected list of 1500 molecules led to the discovery of 99 compounds able to inhibit CDC25B activity at 100 microM. Further docking computations were applied, allowing us to propose a binding mode for the most potent molecule (IC50 = 13 microM). Our best compounds represent promising new classes of CDC25 inhibitors that also exhibit antiproliferative properties.

Published
2008
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